4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C18H13F3N2O3S — CID 69422163

IUPAC4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(OCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H13F3N2O3S/c19-18(20,21)13-3-1-12(2-4-13)17-22-14(11-27-17)9-10-26-16-7-5-15(6-8-16)23(24)25/h1-8,11H,9-10H2
InChIKeyZAJVDXFCEYIFMG-UHFFFAOYSA-N
MW394.37 g/mol
LogP5.36
Rot. Bonds6

About 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 69422163) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID69422163
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(OCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H13F3N2O3S/c19-18(20,21)13-3-1-12(2-4-13)17-22-14(11-27-17)9-10-26-16-7-5-15(6-8-16)23(24)25/h1-8,11H,9-10H2
InChIKeyZAJVDXFCEYIFMG-UHFFFAOYSA-N
XLogP5.36
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.37
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 69422163) is 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is O=[N+]([O-])c1ccc(OCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is ZAJVDXFCEYIFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c19-18(20,21)13-3-1-12(2-4-13)17-22-14(11-27-17)9-10-26-16-7-5-15(6-8-16)23(24)25/h1-8,11H,9-10H2.
What are the key properties of 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 394.37 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 69422163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).